1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C11H22IN3O — CID 111548640

IUPAC1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC1(O)CCC1)NCC.I
InChIInChI=1S/C11H21N3O.HI/c1-3-8-13-10(12-4-2)14-9-11(15)6-5-7-11;/h3,15H,1,4-9H2,2H3,(H2,12,13,14);1H
InChIKeyHCNZAYMPSGOVQS-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.26
Rot. Bonds5

About 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111548640) has the molecular formula C11H22IN3O and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111548640
Molecular FormulaC11H22IN3O
Molecular Weight339.22 g/mol
Exact Mass339.08
IUPAC Name1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC1(O)CCC1)NCC.I
InChIInChI=1S/C11H21N3O.HI/c1-3-8-13-10(12-4-2)14-9-11(15)6-5-7-11;/h3,15H,1,4-9H2,2H3,(H2,12,13,14);1H
InChIKeyHCNZAYMPSGOVQS-UHFFFAOYSA-N
XLogP1.26
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981184
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
CID 111908037
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-ynylguanidine
CID 119156565
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]guanidine
CID 109470756
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000387
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111838193
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111986194

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111548640) is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC1(O)CCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is HCNZAYMPSGOVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O.HI/c1-3-8-13-10(12-4-2)14-9-11(15)6-5-7-11;/h3,15H,1,4-9H2,2H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 339.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111548640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).